2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile

C29H22N4 — CID 159997464

IUPAC2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1cc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C29H22N4/c1-20-15-23-18-32-27-13-8-21(6-7-22-5-4-14-31-17-22)16-26(27)28(23)33(20)25-11-9-24(10-12-25)29(2,3)19-30/h4-5,8-18H,1-3H3
InChIKeyOHSOAOUBCCTQRI-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.08
Rot. Bonds2

About 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 159997464) has the molecular formula C29H22N4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID159997464
Molecular FormulaC29H22N4
Molecular Weight426.52 g/mol
Exact Mass426.18
IUPAC Name2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1cc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C29H22N4/c1-20-15-23-18-32-27-13-8-21(6-7-22-5-4-14-31-17-22)16-26(27)28(23)33(20)25-11-9-24(10-12-25)29(2,3)19-30/h4-5,8-18H,1-3H3
InChIKeyOHSOAOUBCCTQRI-UHFFFAOYSA-N
XLogP6.08
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile (CID 159997464) is 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile is Cc1cc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is OHSOAOUBCCTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4/c1-20-15-23-18-32-27-13-8-21(6-7-22-5-4-14-31-17-22)16-26(27)28(23)33(20)25-11-9-24(10-12-25)29(2,3)19-30/h4-5,8-18H,1-3H3.
What are the key properties of 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 426.52 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 159997464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).